(1S,4S)-2-{[2-(1H-imidazol-2-yl)phenyl]methyl}-2-azabicyclo[2.2.1]heptane

• ChemBase ID: 395338
• Molecular Formular: C16H19N3
• Molecular Mass: 253.34216
• Monoisotopic Mass: 253.15789762
• SMILES: N1(Cc2c(c3ncc[nH]3)cccc2)[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: c1ccc(c(c1)CN1C[C@@H]2C[C@@H]1CC2)c1ncc[nH]1
• InChI: InChI=1S/C16H19N3/c1-2-4-15(16-17-7-8-18-16)13(3-1)11-19-10-12-5-6-14(19)9-12/h1-4,7-8,12,14H,5-6,9-11H2,(H,17,18)/t12-,14-/m0/s1
• InChIKey: ZIAJSWFQTAONPH-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-2-{[2-(1H-imidazol-2-yl)phenyl]methyl}-2-azabicyclo[2.2.1]heptane
• IUPAC Traditional name: (1S,4S)-2-{[2-(1H-imidazol-2-yl)phenyl]methyl}-2-azabicyclo[2.2.1]heptane
• Synonyms: (1S*,4S*)-2-[2-(1H-imidazol-2-yl)benzyl]-2-azabicyclo[2.2.1]heptane

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.600303
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2424045
• LogD (pH = 7.4): 0.34687367
• Log P: 2.622516
• Molar Refractivity: 87.2093 cm^3
• Polarizability: 30.40627 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.55
• LOG S: -3.98
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3